methyl 3-[(E)-3-[tert-butyl(diphenyl)silyl]oxytetradec-5-enyl]sulfanylpropanoate

C34H52O3SSi — CID 156806452

IUPACmethyl 3-[(E)-3-[tert-butyl(diphenyl)silyl]oxytetradec-5-enyl]sulfanylpropanoate
SMILESCCCCCCCC/C=C/CC(CCSCCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H52O3SSi/c1-6-7-8-9-10-11-12-13-16-21-30(26-28-38-29-27-33(35)36-5)37-39(34(2,3)4,31-22-17-14-18-23-31)32-24-19-15-20-25-32/h13-20,22-25,30H,6-12,21,26-29H2,1-5H3/b16-13+
InChIKeyXYRXHQGCOPBNEL-DTQAZKPQSA-N
MW568.94 g/mol
LogP8.31
Rot. Bonds19

About methyl 3-[(E)-3-[tert-butyl(diphenyl)silyl]oxytetradec-5-enyl]sulfanylpropanoate

methyl 3-[(E)-3-[tert-butyl(diphenyl)silyl]oxytetradec-5-enyl]sulfanylpropanoate (PubChem CID 156806452) has the molecular formula C34H52O3SSi and a molecular weight of 568.94 g/mol. Its IUPAC name is methyl 3-[(E)-3-[tert-butyl(diphenyl)silyl]oxytetradec-5-enyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-[tert-butyl(diphenyl)silyl]oxytetradec-5-enyl]sulfanylpropanoate
PubChem CID156806452
Molecular FormulaC34H52O3SSi
Molecular Weight568.94 g/mol
Exact Mass568.34
IUPAC Namemethyl 3-[(E)-3-[tert-butyl(diphenyl)silyl]oxytetradec-5-enyl]sulfanylpropanoate
SMILESCCCCCCCC/C=C/CC(CCSCCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H52O3SSi/c1-6-7-8-9-10-11-12-13-16-21-30(26-28-38-29-27-33(35)36-5)37-39(34(2,3)4,31-22-17-14-18-23-31)32-24-19-15-20-25-32/h13-20,22-25,30H,6-12,21,26-29H2,1-5H3/b16-13+
InChIKeyXYRXHQGCOPBNEL-DTQAZKPQSA-N
XLogP8.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.94
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-[tert-butyl(diphenyl)silyl]oxytetradec-5-enyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(E)-3-[tert-butyl(diphenyl)silyl]oxytetradec-5-enyl]sulfanylpropanoate (CID 156806452) is methyl 3-[(E)-3-[tert-butyl(diphenyl)silyl]oxytetradec-5-enyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(E)-3-[tert-butyl(diphenyl)silyl]oxytetradec-5-enyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(E)-3-[tert-butyl(diphenyl)silyl]oxytetradec-5-enyl]sulfanylpropanoate is CCCCCCCC/C=C/CC(CCSCCC(=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 3-[(E)-3-[tert-butyl(diphenyl)silyl]oxytetradec-5-enyl]sulfanylpropanoate?
The InChIKey is XYRXHQGCOPBNEL-DTQAZKPQSA-N. The full InChI is InChI=1S/C34H52O3SSi/c1-6-7-8-9-10-11-12-13-16-21-30(26-28-38-29-27-33(35)36-5)37-39(34(2,3)4,31-22-17-14-18-23-31)32-24-19-15-20-25-32/h13-20,22-25,30H,6-12,21,26-29H2,1-5H3/b16-13+.
What are the key properties of methyl 3-[(E)-3-[tert-butyl(diphenyl)silyl]oxytetradec-5-enyl]sulfanylpropanoate?
methyl 3-[(E)-3-[tert-butyl(diphenyl)silyl]oxytetradec-5-enyl]sulfanylpropanoate has a molecular weight of 568.94 g/mol, XLogP of 8.31, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-3-[tert-butyl(diphenyl)silyl]oxytetradec-5-enyl]sulfanylpropanoate is sourced from PubChem (CID 156806452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).